methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate

C34H56N8O3 — CID 42614103

About methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 42614103) has the molecular formula C34H56N8O3 and a molecular weight of 624.88 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 42614103
• Molecular Formula: C34H56N8O3
• Molecular Weight: 624.88 g/mol
• Exact Mass: 624.45
• IUPAC Name: methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCCN(C)C)CC1
• InChI: InChI=1S/C34H56N8O3/c1-6-7-8-15-36-33-30(27(2)37-34(35)38-33)14-10-18-42(25-29-13-9-12-28(23-29)24-32(44)45-5)31(43)26-41-21-19-40(20-22-41)17-11-16-39(3)4/h9,12-13,23H,6-8,10-11,14-22,24-26H2,1-5H3,(H3,35,36,37,38)
• InChIKey: NZSFSXGQJZXQJW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 120.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.88
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate (CID 42614103) is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCCN(C)C)CC1.

What is the InChIKey of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

The InChIKey is NZSFSXGQJZXQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N8O3/c1-6-7-8-15-36-33-30(27(2)37-34(35)38-33)14-10-18-42(25-29-13-9-12-28(23-29)24-32(44)45-5)31(43)26-41-21-19-40(20-22-41)17-11-16-39(3)4/h9,12-13,23H,6-8,10-11,14-22,24-26H2,1-5H3,(H3,35,36,37,38).

What are the key properties of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate?

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 624.88 g/mol, XLogP of 3.22, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).